Task 38684535

Name test_826-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND5332_0
Workunit 31626046
Created 27 Oct 2026, 16:52:11 UTC
Sent 27 Oct 2026, 16:52:21 UTC
Report deadline 1 Nov 2026, 16:52:21 UTC
Received 27 Oct 2026, 19:07:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 18 sec
CPU time 1 hours 54 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.34 MB
Peak swap size 2.20 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:09:25 (2268): wrapper (7.9.26016): starting
18:09:25 (2268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
18:09:27 (2268): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:09:27 (2268): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:06:24 (2268): C:/Windows/system32/cmd.exe exited; CPU time 6869.671875
20:06:24 (2268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 73506215 bytes.
Dumping objects ->
{3835251} normal block at 0x000001CFEFC41E50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x000001CFEFC413D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x000001CFEFC411A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x000001CFEFC41C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001CFEFC41050, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000001CFEFCEB110, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x000001CFEE196E00, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000001CFEE130220, 8 bytes long.
 Data: <  &#172;&#239;&#207;   > 00 00 AC EF CF 01 00 00 
{3834548} normal block at 0x000001CFEE1965E0, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001CFEE130630, 8 bytes long.
 Data: <pt&#212;&#239;&#207;   > 70 74 D4 EF CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001CFEE130990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CFEE11AAB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001CFEE126670, 16 bytes long.
 Data: <&#184;  &#238;&#207;           > B8 1F 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CFEE126440, 16 bytes long.
 Data: <   &#238;&#207;           > 90 1F 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CFEE12C440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001CFEE126350, 16 bytes long.
 Data: <h  &#238;&#207;           > 68 1F 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CFEE126300, 16 bytes long.
 Data: <@  &#238;&#207;           > 40 1F 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CFEE1262B0, 16 bytes long.
 Data: <   &#238;&#207;           > 18 1F 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CFEE126490, 16 bytes long.
 Data: <&#240;  &#238;&#207;           > F0 1E 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CFEE12AFB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001CFEE126710, 16 bytes long.
 Data: <x&#189; &#238;&#207;           > 78 BD 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CFEE12C380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001CFEE126260, 16 bytes long.
 Data: <P&#189; &#238;&#207;           > 50 BD 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CFEE126210, 16 bytes long.
 Data: <(&#189; &#238;&#207;           > 28 BD 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CFEE126620, 16 bytes long.
 Data: < &#189; &#238;&#207;           > 00 BD 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CFEE126760, 16 bytes long.
 Data: <&#216;&#188; &#238;&#207;           > D8 BC 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CFEE1301D0, 16 bytes long.
 Data: <&#176;&#188; &#238;&#207;           > B0 BC 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CFEE130770, 16 bytes long.
 Data: < &#188; &#238;&#207;           > 88 BC 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CFEE12C320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001CFEE1304A0, 16 bytes long.
 Data: <`&#188; &#238;&#207;           > 60 BC 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CFEE12BC60, 320 bytes long.
 Data: <&#160;  &#238;&#207;    &#195; &#238;&#207;   > A0 04 13 EE CF 01 00 00 20 C3 12 EE CF 01 00 00 
{268} normal block at 0x000001CFEE130540, 16 bytes long.
 Data: <&#208;  &#238;&#207;           > D0 1E 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CFEE1307C0, 16 bytes long.
 Data: <&#168;  &#238;&#207;           > A8 1E 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CFEE12C3E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001CFEE130450, 16 bytes long.
 Data: <   &#238;&#207;           > 80 1E 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CFEE12CA40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001CFEE130720, 16 bytes long.
 Data: <&#200;  &#238;&#207;           > C8 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CFEE1306D0, 16 bytes long.
 Data: <&#160;  &#238;&#207;           > A0 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CFEE130400, 16 bytes long.
 Data: <x  &#238;&#207;           > 78 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CFEE130180, 16 bytes long.
 Data: <P  &#238;&#207;           > 50 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CFEE130130, 16 bytes long.
 Data: <(  &#238;&#207;           > 28 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CFEE130310, 16 bytes long.
 Data: <   &#238;&#207;           > 00 1D 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CFEE1305E0, 16 bytes long.
 Data: < &#169; &#238;&#207;           > 90 A9 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CFEE12A990, 40 bytes long.
 Data: <&#224;  &#238;&#207;    &#177;&#206;&#239;&#207;   > E0 05 13 EE CF 01 00 00 10 B1 CE EF CF 01 00 00 
{254} normal block at 0x000001CFEE130270, 16 bytes long.
 Data: <&#224;  &#238;&#207;           > E0 1C 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001CFEE130680, 16 bytes long.
 Data: <&#184;  &#238;&#207;           > B8 1C 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001CFEE12CD40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001CFEE1304F0, 16 bytes long.
 Data: <   &#238;&#207;           > 90 1C 13 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001CFEE131C90, 992 bytes long.
 Data: <&#240;  &#238;&#207;   @&#205; &#238;&#207;   > F0 04 13 EE CF 01 00 00 40 CD 12 EE CF 01 00 00 
{86} normal block at 0x000001CFEE12C920, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001CFEE1267B0, 16 bytes long.
 Data: < &#176; &#238;&#207;           > 20 B0 12 EE CF 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001CFEE12B020, 40 bytes long.
 Data: <&#176;g &#238;&#207;    &#201; &#238;&#207;   > B0 67 12 EE CF 01 00 00 20 C9 12 EE CF 01 00 00 
{63} normal block at 0x000001CFEE1263A0, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CFEE126080, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CFEE1263F0, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CFEE125DB0, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001CFEE126B20, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001CFEE125D60, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001CFEE126A80, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001CFEE126A30, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001CFEE126530, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001CFEE126990, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra